Molecule card · MolClass #47142
17509096
17509096: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17509096Mitochondrial Fusion · compound_name
- MolClass ID
- 47142
- InChIKey
- UGJLKJABSKXYGH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c[n+](c1)C(C)C(=O)c2ccc(cc2)c3ccccc3
- Standard InChI
- InChI=1S/C22H22NO/c1-16-13-17(2)15-23(14-16)18(3)22(24)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-15,18H,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)[CH]C[n+]3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.197
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17509096